benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate

C34H39N5O5 — CID 66689897

About benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate

benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate (PubChem CID 66689897) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate
• PubChem CID: 66689897
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate
• SMILES: CCNC(=O)c1ccc(C)c(-n2ccnc(NC(C)(C)c3ccccc3OCCCNC(=O)OCc3ccccc3)c2=O)c1
• InChI: InChI=1S/C34H39N5O5/c1-5-35-31(40)26-17-16-24(2)28(22-26)39-20-19-36-30(32(39)41)38-34(3,4)27-14-9-10-15-29(27)43-21-11-18-37-33(42)44-23-25-12-7-6-8-13-25/h6-10,12-17,19-20,22H,5,11,18,21,23H2,1-4H3,(H,35,40)(H,36,38)(H,37,42)
• InChIKey: KZBHYZFMBMAGPG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate?

The IUPAC name of benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate (CID 66689897) is benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate is CCNC(=O)c1ccc(C)c(-n2ccnc(NC(C)(C)c3ccccc3OCCCNC(=O)OCc3ccccc3)c2=O)c1.

What is the InChIKey of benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate?

The InChIKey is KZBHYZFMBMAGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-5-35-31(40)26-17-16-24(2)28(22-26)39-20-19-36-30(32(39)41)38-34(3,4)27-14-9-10-15-29(27)43-21-11-18-37-33(42)44-23-25-12-7-6-8-13-25/h6-10,12-17,19-20,22H,5,11,18,21,23H2,1-4H3,(H,35,40)(H,36,38)(H,37,42).

What are the key properties of benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate?

benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate has a molecular weight of 597.72 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[2-[2-[[4-[5-(ethylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]propan-2-yl]phenoxy]propyl]carbamate is sourced from PubChem (CID 66689897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).